N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-5-pyridin-4-yl-1,2-oxazole-3-carboxamide

C17H12Cl2FN3O2 — CID 112844831

IUPACN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-5-pyridin-4-yl-1,2-oxazole-3-carboxamide
SMILESCC(NC(=O)c1cc(-c2ccncc2)on1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C17H12Cl2FN3O2/c1-9(11-6-14(20)13(19)7-12(11)18)22-17(24)15-8-16(25-23-15)10-2-4-21-5-3-10/h2-9H,1H3,(H,22,24)
InChIKeyZATLIKXMIFISLO-UHFFFAOYSA-N
MW380.21 g/mol
LogP4.67
Rot. Bonds4

About N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-5-pyridin-4-yl-1,2-oxazole-3-carboxamide

N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-5-pyridin-4-yl-1,2-oxazole-3-carboxamide (PubChem CID 112844831) has the molecular formula C17H12Cl2FN3O2 and a molecular weight of 380.21 g/mol. Its IUPAC name is N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-5-pyridin-4-yl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-5-pyridin-4-yl-1,2-oxazole-3-carboxamide
PubChem CID112844831
Molecular FormulaC17H12Cl2FN3O2
Molecular Weight380.21 g/mol
Exact Mass379.03
IUPAC NameN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-5-pyridin-4-yl-1,2-oxazole-3-carboxamide
SMILESCC(NC(=O)c1cc(-c2ccncc2)on1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C17H12Cl2FN3O2/c1-9(11-6-14(20)13(19)7-12(11)18)22-17(24)15-8-16(25-23-15)10-2-4-21-5-3-10/h2-9H,1H3,(H,22,24)
InChIKeyZATLIKXMIFISLO-UHFFFAOYSA-N
XLogP4.67
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.21
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-5-pyridin-4-yl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-5-pyridin-4-yl-1,2-oxazole-3-carboxamide (CID 112844831) is N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-5-pyridin-4-yl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-5-pyridin-4-yl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-5-pyridin-4-yl-1,2-oxazole-3-carboxamide is CC(NC(=O)c1cc(-c2ccncc2)on1)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-5-pyridin-4-yl-1,2-oxazole-3-carboxamide?
The InChIKey is ZATLIKXMIFISLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2FN3O2/c1-9(11-6-14(20)13(19)7-12(11)18)22-17(24)15-8-16(25-23-15)10-2-4-21-5-3-10/h2-9H,1H3,(H,22,24).
What are the key properties of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-5-pyridin-4-yl-1,2-oxazole-3-carboxamide?
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-5-pyridin-4-yl-1,2-oxazole-3-carboxamide has a molecular weight of 380.21 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-5-pyridin-4-yl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 112844831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).